methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H30N2O5S2 — CID 126463985

IUPACmethyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2c1CCN(CC=C(C)C)C2
InChIInChI=1S/C20H30N2O5S2/c1-13(2)6-8-21-9-7-16-17(12-21)28-20(18(16)19(23)26-5)29(24,25)22-10-14(3)27-15(4)11-22/h6,14-15H,7-12H2,1-5H3/t14-,15+
InChIKeyINWKZOORAWQMFZ-GASCZTMLSA-N
MW442.60 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 126463985) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID126463985
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Namemethyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2c1CCN(CC=C(C)C)C2
InChIInChI=1S/C20H30N2O5S2/c1-13(2)6-8-21-9-7-16-17(12-21)28-20(18(16)19(23)26-5)29(24,25)22-10-14(3)27-15(4)11-22/h6,14-15H,7-12H2,1-5H3/t14-,15+
InChIKeyINWKZOORAWQMFZ-GASCZTMLSA-N
XLogP2.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45167671
methyl 6-(1H-indol-2-ylmethyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26353206
N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4089329
2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-N-methyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 6359701
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
6-benzyl-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4583163
methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25290490
methyl 2-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55625981
methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methylthiophene-2-carboxylate
CID 102747496
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981326
methyl 2-(cyclopropylsulfamoyl)-6-[(2,3-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 126467516
methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42162814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 126463985) is methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2c1CCN(CC=C(C)C)C2.
What is the InChIKey of methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is INWKZOORAWQMFZ-GASCZTMLSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-13(2)6-8-21-9-7-16-17(12-21)28-20(18(16)19(23)26-5)29(24,25)22-10-14(3)27-15(4)11-22/h6,14-15H,7-12H2,1-5H3/t14-,15+.
What are the key properties of methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 126463985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).